5-methyl-4-[(2Z)-2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one
PubChem CID: 163193385
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-methyl-4-[(2Z)-2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QYSKIBOKWALCSP-UJPCXNRSSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.861 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.373 |
| Compound Name | 5-methyl-4-[(2Z)-2-[(5R)-5-(2-methylprop-1-enyl)oxolan-3-ylidene]ethoxy]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3758637333333343 |
| Inchi | InChI=1S/C20H22O4/c1-13(2)9-16-10-15(12-23-16)7-8-22-18-11-19(21)24-17-6-4-5-14(3)20(17)18/h4-7,9,11,16H,8,10,12H2,1-3H3/b15-7-/t16-/m0/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C\3/C[C@@H](OC3)C=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients